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Showing structure for BMDB0062083 ((Z)-9-Heptadecenoic acid)
5312440 -OEChem-09042103223D 51 50 0 0 0 0 0 0 0999 V2000 -5.9955 0.4591 0.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6987 -1.5446 -0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -2.1681 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 -2.4190 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -3.2814 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 1.7135 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 -1.3006 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 2.9305 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0189 1.7473 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -3.0691 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 2.9958 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 0.5316 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 -1.5369 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 4.2356 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -1.7769 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3055 -0.7629 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8038 -0.3887 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 4.2239 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 -0.5892 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -1.2179 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -2.0534 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -3.3681 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -2.5315 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 -3.3611 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -4.2419 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 0.8126 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 1.6840 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 -1.1977 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -0.3504 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 3.8449 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 2.9245 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 2.6550 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 1.8104 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 -3.8942 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -3.0976 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 2.1017 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 2.9398 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 0.5069 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8692 0.6520 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 -1.6424 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 -2.4816 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 4.3165 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 5.1316 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -1.6797 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 -0.8623 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 -0.3140 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 0.5541 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 4.1791 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 5.1310 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 3.3598 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 0.3553 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 51 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5312440 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 11 12 55 43 2 7 26 35 22 18 17 8 29 27 21 14 41 30 3 31 39 37 44 54 46 25 51 48 49 20 5 34 57 40 23 10 19 4 16 56 28 13 53 50 38 47 32 36 24 45 52 9 6 33 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 10 0.14 12 0.14 15 -0.29 16 -0.29 17 0.06 19 0.66 2 -0.57 44 0.15 45 0.15 51 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 3 1 2 19 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00510FB800000001 > <PUBCHEM_MMFF94_ENERGY> -0.4906 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 11273773 38 17974856373892748156 13075007 39 17823719631441404299 14681490 219 18409445882364476013 15003188 8 18125430059057647296 15483637 11 18121217584908798989 16760501 71 18338807805352023603 17093844 170 18340203111361462456 20621476 13 18193840563971986080 20621476 7 18411426081009289888 21298829 104 18343868835250753392 21344244 78 18044910438796709666 22113638 7 18196650928740916332 3014063 31 18410292476005127164 6443956 14 18336549412351744380 653340 110 18268705026792016840 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 11.66 6.06 0.69 12.98 5.82 0 -4.43 -0.2 -1.21 0.46 0.02 0.01 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 696.073 > <PUBCHEM_SHAPE_VOLUME> 239.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062083 ((Z)-9-Heptadecenoic acid)